NCID-ZINC05437143

MMsINC code: MMs02461724

• Type: Neutral
• Formula: C₃₀H₄₈O₇
• SMILES: OC1C(C2CCC3(C(CC=C4C5CC(CCC5(C(O)=O)C(O)CC34C)(C)C)C2(CC1O)C)C)(CO)CO
• InChI: InChI=1/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19+,20+,21-,22+,23+,26-,27+,28-,30-/m1/s1

Potential Energy
Epot(MMFF94)=276.155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.707 g/mol
• logS: -5.81328
• SlogP: 3.12
• Reactive groups: 0

Topological Properties

• Globularity: 0.12908
• Sterimol/B1: 2.38507
• Sterimol/B2: 4.31388
• Sterimol/B3: 5.21748
• Sterimol/B4: 7.73853
• Sterimol/L: 17.3803

Surface and Volume Properties

• Accessible surface: 692.718
• Positive charged surface: 533.389
• Negative charged surface: 159.329
• Volume: 494.875
• Hydrophobic surface: 387.381
• Hydrophilic surface: 305.337

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0